5,6-Diamino-1-methyluracil

The 5,6-Diamino-1-methyluracil is an organic compound with the formula C₅H₈N₄O₂. The IUPAC name of this chemical is 5,6-diamino-1-methylpyrimidine-2,4-dione. With the CAS registry number 6972-82-3, it is also named as 5,6-Diamino-1-methyl-2,4(1H,3H)-pyrimidinedione. In addition, it is used as theobromine intermediate.

The other characteristics of 5,6-Diamino-1-methyluracil can be summarized as: (1)ACD/LogP: -3.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.29; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.1 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 37.03 cm³; (15)Molar Volume: 110.9 cm³; (16)Polarizability: 14.68×10^-24cm³; (17)Surface Tension: 57.2 dyne/cm; (18)Tautomer Count: 13; (19)Exact Mass: 156.064726; (20)MonoIsotopic Mass: 156.064726; (21)Topological Polar Surface Area: 101; (22)Heavy Atom Count: 11; (23)Complexity: 257.

When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1/C(=C(/N)N(C(=O)N1)C)N
2. InChI:InChI=1/C5H8N4O2/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11) 
3. InChIKey:PSIJQVXIJHUQPJ-UHFFFAOYAB
4. Std. InChI:InChI=1S/C5H8N4O2/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11) 
5. Std. InChIKey:PSIJQVXIJHUQPJ-UHFFFAOYSA-N